Table 6.

The absorption properties of studied D-π-A dyes derivatives obtained by DFT/B3LYP/6-31G level in solvent phase.

Solvent
Dye	SN	λmax (nm)	eV	(f)	MO Contribution
D1-CM-A1	S1	608.12	2.0388	0	H →L (50.27%)
					H →L +1 (43.60%)
					H →L+2 (5.43%)
	S2	518.58	2.3902	0.8443	H -1→L (96.05%)
	S3	478.34	2.592	0	H →L (49.39%)
					H →L +1 (47.66%)
					H →L+2 (2.62%)
	S4	440.42	2.8151	0.753	H -2→L+1 (2.10%)
					H -1→L +1 (94.67%)
	S5	412.33	3.007	0.0142	H -2 →L (92.59%)
					H -1→L (2.42%)
	S6	365.93	3.3882	0.0358	H -2→L+1 (84.02%)
					H -1→L +2 (8.57%)
D2-CM-A2	S1	668.43	1.8548	0.6506	H →L (99.41%)
	S2	496.04	2.4995	0.0023	H -1 → (98.81%)
	S3	466.82	2.6559	1.0644	H -2→L (3.15%)
					H→L+1 (96.14%)
	S4	432.86	2.8643	0.0548	H -2 →L (93.62%)
					H→L +1 (2.86%)
	S5	381.17	3.2527	0.0204	H -1→L +1 (98.11%)
	S6	366.9	3.3792	0.0145	H -4→L (2.70%)
					H -3→L (94.29%)
D3-CM-A3	S1	647.08	1.9161	0.0179	H→L (98.78%)
	S2	630.12	1.9676	0.3253	H -1 →L (97.15%)
	S3	474.15	2.6149	0.0943	H -2→L (96.84%)
	S4	413.16	3.0009	0.0295	H -1→L +1 (98.58%)
	S5	407.19	3.0449	0.0004	H -7→L (6.93%)
					H -6→L (54.18%)
					H -5→L (37.02%)
	S6	405.18	3.0599	0.0683	H -4→L (10.80%)
					H -3→L (73.59%)
					H -1-→L +1 (13.47%)
D4-CM-A4	S1	717.65	1.7276	0.4486	H→L (99.56)
	S2	454.76	2.7263	0.6223	H -1→L (56.30%)
					H→L +1 (42.56%)
	S3	440.9	2.8121	0.2681	H -1 –→L (40.85%)
					H→L+1 (56.50%)
	S4	407.62	3.0417	0.0177	H -2→L (96.73%)
	S5	393.27	3.1526	0.0006	H -6-→L (11.83%)
					H -4→L (86.74%)
	S6	361.91	3.4258	0.001	H -3→L (97.56%)
D5-CM-A5	S1	624.88	1.9841	0.2706	H -1→L (4.54%)
					H→L (94.24%)
	S2	529.83	2.3401	0.0035	H -4→L (4.31%)
					H -3→L (17.82%)
					H -2→L (47.53%)
					H -1→L (24.96%)
					H→L (3.53%)
	S3	472.9	2.6218	0.0468	H -3→L (10.28%)
					H -2→L (17.68%)
					H -1→L (68.93%)
	S4	436.15	2.8427	0.1345	H→L +1 (68.93%)
					H→L+2 (11.39%)
	S5	421.51	2.9415	0.0503	H -5→L (2.47%)
					H -4→L (76.33%)
					H -3→L (76.33%)
	S6	404.17	3.0676	0.0014	H -4→L (11.95%)
					H -3→L (40.42%)
					H -3-L+1 (9.73%)
					H -3→L +2 (2.68%)
					H -2→L (25.57%)
					H - 2-L+1 (5.86%)
D6-CM-A6	S1	713.08	1.7387	0.2077	H -1→L (2.88%)
					H→L (96.50%)
	S2	666.63	1.8599	0.2303	H -1→L (95.52%)
					H→L (3.08%)
	S3	534.6	2.3192	0	H -4→L (62.24%)
					H -3→L (6.91%)
					H -2→L (27.83%)
	S4	474.21	2.6145	0.0978	H -4→L (30.80%)
					H -2→L (66.30%)
	S5	430.07	2.8829	0.1873	H -1-L +1 (2.29%)
					H→L +1 (95.73%)
	S6	428.47	2.8937	0.113	H -4→L (4.32%)
					H -3→L (88.63%)
					H -2→L (2.67%)